Abstract
The infrared and Raman spectra were recorded in the range 4000–160 cm−1 forM(BF4)2·6 H2O whereM=Fe2+, Co2+, Ni2+. The spectroscopic data support the X-ray structural data in showing that in the crystal hydrates studied two kinds of hydrogen bonds are present: H2O...H2O and OH2... F4B−. The energies and molecular force constants (fOH and f′H2O) andrOH for OH2...F4B− were calculated for the three crystal hydrates. It was found that the bond OH2... F4B− is comparatively weak, with mean energy 3.7–3.3 kcal/mol. Two types of water molecule with different structures are existing as the first are participating in H2O...H−O−H...F4B− and the second in BF4−...H−O−H...F4B−.
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